N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine

C12H16N2 — CID 89245377

IUPACN-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine
SMILESC1=CCC(NCC2C=NC=CC2)C=C1
InChIInChI=1S/C12H16N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-4,6,8-9,11-12,14H,5,7,10H2
InChIKeyURNMBHLAMMVPJF-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.07
Rot. Bonds3

About N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine

N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine (PubChem CID 89245377) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine
PubChem CID89245377
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC NameN-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine
SMILESC1=CCC(NCC2C=NC=CC2)C=C1
InChIInChI=1S/C12H16N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-4,6,8-9,11-12,14H,5,7,10H2
InChIKeyURNMBHLAMMVPJF-UHFFFAOYSA-N
XLogP2.07
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine?
The IUPAC name of N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine (CID 89245377) is N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine.
What is the SMILES notation for N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine?
The canonical SMILES for N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine is C1=CCC(NCC2C=NC=CC2)C=C1.
What is the InChIKey of N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine?
The InChIKey is URNMBHLAMMVPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-4,6,8-9,11-12,14H,5,7,10H2.
What are the key properties of N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine?
N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine has a molecular weight of 188.27 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydropyridin-3-ylmethyl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 89245377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).